Reaction products of 2-(chloromethyl)oxirane and glycerol

Biodegradation in soil

Administrative data

Endpoint:

biodegradation in soil: simulation testing

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

other:

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically accepted calculation method.

Justification for type of information:

QSAR prediction

Principles of method if other than guideline:

KOWWIN v1.67 uses the chemical structure of a compound to predict the logarithmic octanol-water partition coefficient (logPow), which is calculated by determining LogPow contributions from individual molecular fragments and then summing up these contributions.

GLP compliance:

no

Remarks:

Not applicable.

Type of method:

other: QSAR prediction

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

-1.78

Remarks on result:

other: Main component with clorine

Type:

log Pow

Partition coefficient:

-1.94

Remarks on result:

other: Main component without chlorine

Details on results:

The single fragments were detected as: aliphatic carbons (-CH2 (8 times) and –CH (4 times)) with coefficients of 0.49 and 0.36, respectively. A hydroxy aliphatic attach (-OH) with a coefficient of -1.41 and 5 oxygen as aliphatic attachments (-O-) with coefficients of -1.25, each. The main component containing chlorine possesses furthermore a single coefficient of 0.31 for the –CL fragment.

Conclusions:

The study report describes a scientifically accepted calculation method for determination of the partition coefficient using the US-EPA software KOWWIN v1.67. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.

Executive summary:

The partition coefficient of the test substance was determined by the computer program KOWWIN v1.67 (EPIWIN software) by US-EPA (Chemservice S.A., 2011; prediction was performed by the data owner). This program uses the chemical structure of a compound to predict the logarithmic octanol-water partition coefficient (logPow). Structures are used in their SMILES notation. LogPow is calculated by determining LogPow contributions from individual molecular fragments and then summing up these contributions. The single fragments were detected as: aliphatic carbons (-CH2 (8 times) and –CH (4 times)) with coefficients of 0.49 and 0.36, respectively. A hydroxy aliphatic attach (-OH) with a coefficient of -1.41 and 5 oxygen as aliphatic attachments (-O-) with coefficients of -1.25, each. The main component containing chlorine possesses furthermore a single coefficient of 0.31 for the –CL fragment. As overall result, the partition coefficient of the substance was calculated to be -1.78 with and -1.94 without chlorine.

Cross-reference 2

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically accepted calculation method

Justification for type of information:

QSAR prediction

Principles of method if other than guideline:

KOCWIN program (v4.10): scientifically accepted calculation method for soil adsorption estimation of organic chemicals. Two different models are used for this estimation: the Sabljic Molecular Connectivity Index (MCI) method as well as the so-called traditional method, which is based on the LogPow.

GLP compliance:

no

Remarks:

not applicable

Type of method:

other: QSAR estimation

Media:

soil

Analytical monitoring:

not required

Computational methods:

Using the computer tool KOCWIN v2.00 by US-EPA (EPIWIN) the organic-normalized sorption coefficient for soil (soil adsorption, Koc) can be estimated. The following two different models are used: Salbjic molecular connectivity method (MCI) and the traditional method, which is based on the logPow value of the substance. In general, the MCI method is taken more seriously into account, due to the fact that it includes improved correction factors.

Phase system:

other: Koc

Type:

other: Koc

Value:

0.203 L/kg

Remarks on result:

other: LogPow-based estimate (traditional method)

Phase system:

other: Koc

Type:

other: Koc

Value:

10 L/kg

Remarks on result:

other: MCI method, includes improved correction factors - most relevant

Validity criteria fulfilled:

yes

Remarks:

scientifically accepted calculation method

Conclusions:

The Koc of the substance 1,2,3-propanetriol, glycidyl ethers was calculated to be 10 L/kg using the MCI method of KOCWIN program (v4.10), whereby the traditional method reveals a value of 0.2034 L/kg. In general, the MCI method is taken more seriously into account, due to the fact that it includes improved correction factors.

Executive summary:

The prediction for soil adsorption property of the substance 1,2,3-propanetriol, glycidyl ethers was determined by the computer program KOCWIN v2.00 (EPIWIN software) by US-EPA (Chemservice GmbH, 2011). The program estimates the organic-normalized sorption coefficient for soil, which is designated as Koc. The following two models are used: the Salbjic molecular connectivity (MCI) method as well as the traditional method which is based on the logPow value of the substance. The MCI method is taken more seriously into account, due to the fact that is includes improved correction factors, resulting in a Koc value of 10 L/kg. The traditional method gives a value of 0.2034 L/kg.

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